[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate

C30H33Cl2N3O3 — CID 42658980

About [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate

[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate (PubChem CID 42658980) has the molecular formula C30H33Cl2N3O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
• PubChem CID: 42658980
• Molecular Formula: C30H33Cl2N3O3
• Molecular Weight: 554.52 g/mol
• Exact Mass: 553.19
• IUPAC Name: [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
• SMILES: COc1cc(-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C30H33Cl2N3O3/c1-18-10-11-35-25(12-18)33-26(27(35)34-30(5,6)17-29(2,3)4)19-8-9-23(24(15-19)37-7)38-28(36)20-13-21(31)16-22(32)14-20/h8-16,34H,17H2,1-7H3
• InChIKey: NAAGJRPJBUOBGE-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate?

The IUPAC name of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate (CID 42658980) is [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate.

What is the SMILES notation for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate?

The canonical SMILES for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate is COc1cc(-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate?

The InChIKey is NAAGJRPJBUOBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O3/c1-18-10-11-35-25(12-18)33-26(27(35)34-30(5,6)17-29(2,3)4)19-8-9-23(24(15-19)37-7)38-28(36)20-13-21(31)16-22(32)14-20/h8-16,34H,17H2,1-7H3.

What are the key properties of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate?

[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate has a molecular weight of 554.52 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 42658980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).